3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol

C13H15Cl2N3OS — CID 155461364

IUPAC3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCCSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3OS/c1-2-20-13-17-16-12(4-3-7-19)18(13)11-6-5-9(14)8-10(11)15/h5-6,8,19H,2-4,7H2,1H3
InChIKeyBPXZHGFTYKDTCG-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.61
Rot. Bonds6

About 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol

3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461364) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461364
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCCSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3OS/c1-2-20-13-17-16-12(4-3-7-19)18(13)11-6-5-9(14)8-10(11)15/h5-6,8,19H,2-4,7H2,1H3
InChIKeyBPXZHGFTYKDTCG-UHFFFAOYSA-N
XLogP3.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 42748734
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 42746392
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-ethylbenzamide
CID 42746478
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746934

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (CID 155461364) is 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is CCSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is BPXZHGFTYKDTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c1-2-20-13-17-16-12(4-3-7-19)18(13)11-6-5-9(14)8-10(11)15/h5-6,8,19H,2-4,7H2,1H3.
What are the key properties of 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 332.26 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).